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	hartrees
Energy at 0K	-193.606256
Energy at 298.15K	-193.612766
HF Energy	-192.755279
Nuclear repulsion energy	164.042031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3164	2978	0.00
2	A₁'	1562	1470	0.00
3	A₁'	1173	1104	0.00
4	A₁'	939	884	0.00
5	A₁"	938	883	0.00
6	A₂'	3246	3055	0.00
7	A₂'	973	916	0.00
8	A₂"	1146	1079	22.72
9	A₂"	633	596	132.54
10	E'	3250	3059	8.88
10	E'	3250	3059	8.88
11	E'	3159	2974	19.97
11	E'	3159	2974	19.97
12	E'	1516	1427	2.18
12	E'	1516	1427	2.18
13	E'	1248	1175	1.96
13	E'	1248	1175	1.96
14	E'	1123	1057	0.85
14	E'	1123	1057	0.85
15	E'	533	502	0.19
15	E'	533	502	0.19
16	E"	1176	1107	0.00
16	E"	1176	1107	0.00
17	E"	1098	1034	0.00
17	E"	1098	1034	0.00
18	E"	755	710	0.00
18	E"	755	710	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.789
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.789
H6	0.915	1.870	0.000
H7	-0.915	1.870	0.000
H8	1.162	-1.727	0.000
H9	2.077	-0.143	0.000
H10	-2.077	-0.143	0.000
H11	-1.162	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.2396	2.2396	1.5145	1.0817	1.0817	3.2362	2.5250	2.5250	3.2362
C2	1.5145		1.5145	1.5145	1.5771	2.2262	2.2262	2.2262	2.2262	2.2262	2.2262
C3	2.2396	1.5145		2.2396	1.5145	2.5250	3.2362	1.0817	1.0817	3.2362	2.5250
C4	2.2396	1.5145	2.2396		1.5145	3.2362	2.5250	2.5250	3.2362	1.0817	1.0817
C5	1.5145	1.5771	1.5145	1.5145		2.2262	2.2262	2.2262	2.2262	2.2262	2.2262
H6	1.0817	2.2262	2.5250	3.2362	2.2262		1.8296	3.6060	2.3244	3.6060	4.1540
H7	1.0817	2.2262	3.2362	2.5250	2.2262	1.8296		4.1540	3.6060	2.3244	3.6060
H8	3.2362	2.2262	1.0817	2.5250	2.2262	3.6060	4.1540		1.8296	3.6060	2.3244
H9	2.5250	2.2262	1.0817	3.2362	2.2262	2.3244	3.6060	1.8296		4.1540	3.6060
H10	2.5250	2.2262	3.2362	1.0817	2.2262	3.6060	2.3244	3.6060	4.1540		1.8296
H11	3.2362	2.2262	2.5250	1.0817	2.2262	4.1540	3.6060	2.3244	3.6060	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.357	C1	C2	C4	95.357
C1	C2	C5	58.623	C1	C5	C2	58.623
C1	C5	C3	95.357	C1	C5	C4	95.357
C2	C1	C5	62.753	C2	C1	H6	117.100
C2	C1	H7	117.100	C2	C3	C5	62.753
C2	C3	H8	117.100	C2	C3	H9	117.100
C2	C4	C5	62.753	C2	C4	H10	117.100
C2	C4	H11	117.100	C3	C2	C4	95.357
C3	C2	C5	58.623	C3	C5	C4	95.357
C4	C2	C5	58.623	C5	C1	H6	117.100
C5	C1	H7	117.100	C5	C3	H8	117.100
C5	C3	H9	117.100	C5	C4	H10	117.100
C5	C4	H11	117.100	H6	C1	H7	115.506
H8	C3	H9	115.506	H10	C4	H11	115.506

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCSD/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H6 (Propellane)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)